benzyl (2R)-2-[[(2S)-2-[deuteriomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate

C28H38N2O5 — CID 141449734

IUPACbenzyl (2R)-2-[[(2S)-2-[deuteriomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
SMILES[2H]CN(C(=O)OC(C)(C)C)[C@@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C28H38N2O5/c1-20(2)17-23(26(32)34-19-22-15-11-8-12-16-22)29-25(31)24(18-21-13-9-7-10-14-21)30(6)27(33)35-28(3,4)5/h7-16,20,23-24H,17-19H2,1-6H3,(H,29,31)/t23-,24+/m1/s1/i6D
InChIKeyHSGFQTRUMQDPDQ-VHKGVORNSA-N
MW483.63 g/mol
LogP4.74
Rot. Bonds11

About benzyl (2R)-2-[[(2S)-2-[deuteriomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate

benzyl (2R)-2-[[(2S)-2-[deuteriomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate (PubChem CID 141449734) has the molecular formula C28H38N2O5 and a molecular weight of 483.63 g/mol. Its IUPAC name is benzyl (2R)-2-[[(2S)-2-[deuteriomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namebenzyl (2R)-2-[[(2S)-2-[deuteriomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
PubChem CID141449734
Molecular FormulaC28H38N2O5
Molecular Weight483.63 g/mol
Exact Mass483.28
IUPAC Namebenzyl (2R)-2-[[(2S)-2-[deuteriomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
SMILES[2H]CN(C(=O)OC(C)(C)C)[C@@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C28H38N2O5/c1-20(2)17-23(26(32)34-19-22-15-11-8-12-16-22)29-25(31)24(18-21-13-9-7-10-14-21)30(6)27(33)35-28(3,4)5/h7-16,20,23-24H,17-19H2,1-6H3,(H,29,31)/t23-,24+/m1/s1/i6D
InChIKeyHSGFQTRUMQDPDQ-VHKGVORNSA-N
XLogP4.74
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.63
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2R)-4-methyl-2-[[(2S)-3-phenyl-2-(N-phenylanilino)(311C)propanoyl]amino]pentanoate
CID 177486996
tert-butyl N-[1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 10598474
benzyl 4-methyl-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoate
CID 21327044
benzyl (2R)-2-[[(2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 124647044
(2S)-4-methyl-2-[[(2S)-2-[methyl-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanoic acid
CID 175780795
benzyl (2R)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 125276559
benzyl (2S)-4-methyl-2-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutanoyl]amino]pentanoate
CID 11071082
benzyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]pentanoate
CID 129440598
tert-butyl (2S)-2-[[(2S)-4-methyl-2-[methyl-[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 175780855
benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoylamino]pentanoate
CID 14842513
(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[[(2S)-2-[methyl-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoic acid
CID 162703978
benzyl (2S)-4-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]pentanoate
CID 139553937

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[[(2S)-2-[deuteriomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate?
The IUPAC name of benzyl (2R)-2-[[(2S)-2-[deuteriomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate (CID 141449734) is benzyl (2R)-2-[[(2S)-2-[deuteriomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for benzyl (2R)-2-[[(2S)-2-[deuteriomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate?
The canonical SMILES for benzyl (2R)-2-[[(2S)-2-[deuteriomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate is [2H]CN(C(=O)OC(C)(C)C)[C@@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-2-[[(2S)-2-[deuteriomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate?
The InChIKey is HSGFQTRUMQDPDQ-VHKGVORNSA-N. The full InChI is InChI=1S/C28H38N2O5/c1-20(2)17-23(26(32)34-19-22-15-11-8-12-16-22)29-25(31)24(18-21-13-9-7-10-14-21)30(6)27(33)35-28(3,4)5/h7-16,20,23-24H,17-19H2,1-6H3,(H,29,31)/t23-,24+/m1/s1/i6D.
What are the key properties of benzyl (2R)-2-[[(2S)-2-[deuteriomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate?
benzyl (2R)-2-[[(2S)-2-[deuteriomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate has a molecular weight of 483.63 g/mol, XLogP of 4.74, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[[(2S)-2-[deuteriomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 141449734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).